1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

C18H16ClN3O2 — CID 3624163

IUPAC1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H16ClN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)
InChIKeyJPQVIECVGZCZEK-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.87
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione

1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 3624163) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID3624163
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCN(C)c1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C18H16ClN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23)
InChIKeyJPQVIECVGZCZEK-UHFFFAOYSA-N
XLogP2.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
methyl 4-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]benzoate
CID 34883798
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
(4E)-4-[(4-chlorophenyl)methylidene]-1-(3-methylphenyl)pyrazolidine-3,5-dione
CID 2178022
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
4-[[4-(dipropylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3713193
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3507391
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
CID 3116479
(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 1007356
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione (CID 3624163) is 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is CN(C)c1ccc(C=C2C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is JPQVIECVGZCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-21(2)14-7-3-12(4-8-14)11-16-17(23)20-22(18(16)24)15-9-5-13(19)6-10-15/h3-11H,1-2H3,(H,20,23).
What are the key properties of 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione?
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 341.80 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 3624163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).